MMsINC Database Search


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MMsINC code: MMs02106178

Type: Neutral
Formula: C₁₄H₁₄O₄S

SMILES:

s1ccc(OCc2ccc(OC)cc2)c1C(OC)=O

InChI:

InChI=1/C14H14O4S/c1-16-11-5-3-10(4-6-11)9-18-12-7-8-19-13(12)14(15)17-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9198 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.44194	SlogP: 3.3887	Reactive groups: 0

Topological Properties
Globularity: 0.0734972	Sterimol/B1: 2.84451	Sterimol/B2: 4.06035	Sterimol/B3: 4.63655
Sterimol/B4: 6.33304	Sterimol/L: 15.1782

Surface and Volume Properties
Accessible surface: 522.654	Positive charged surface: 331.027	Negative charged surface: 191.626	Volume: 254.75
Hydrophobic surface: 469.433	Hydrophilic surface: 53.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.